(3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(pyridin-3-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 727586
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cnccc1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C19H20ClN3O2/c20-16-5-1-3-14(9-16)6-8-23-17-12-22(13-18(17)25-19(23)24)11-15-4-2-7-21-10-15/h1-5,7,9-10,17-18H,6,8,11-13H2/t17-,18+/m0/s1
• InChIKey: DXDACTDTUVNBPD-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(pyridin-3-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[2-(3-chlorophenyl)ethyl]-5-(pyridin-3-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(3-chlorophenyl)ethyl]-5-(3-pyridinylmethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.866708
• LogD (pH = 7.4): 2.8976834
• Log P: 2.9554634
• 摩尔折射率: 95.9325 cm^3
• 极化性: 37.59232 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -2.69
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5